1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate

C16H22O6 — CID 141353503

IUPAC1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)ccc1C(=O)OC(COC)COC
InChIInChI=1S/C16H22O6/c1-5-21-15(17)14-8-11(2)6-7-13(14)16(18)22-12(9-19-3)10-20-4/h6-8,12H,5,9-10H2,1-4H3
InChIKeyNTXGNEKXPVGXSV-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.99
Rot. Bonds8

About 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate

1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate (PubChem CID 141353503) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
PubChem CID141353503
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)ccc1C(=O)OC(COC)COC
InChIInChI=1S/C16H22O6/c1-5-21-15(17)14-8-11(2)6-7-13(14)16(18)22-12(9-19-3)10-20-4/h6-8,12H,5,9-10H2,1-4H3
InChIKeyNTXGNEKXPVGXSV-UHFFFAOYSA-N
XLogP1.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate (CID 141353503) is 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(C)ccc1C(=O)OC(COC)COC.
What is the InChIKey of 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate?
The InChIKey is NTXGNEKXPVGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-21-15(17)14-8-11(2)6-7-13(14)16(18)22-12(9-19-3)10-20-4/h6-8,12H,5,9-10H2,1-4H3.
What are the key properties of 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate?
1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 141353503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).